N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide

C20H21N7O3 — CID 23478544

IUPACN'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESCCCCc1ccc(Nc2ncnc(NNC(=O)c3cccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N7O3/c1-2-3-5-14-7-9-16(10-8-14)24-18-17(27(29)30)19(23-13-22-18)25-26-20(28)15-6-4-11-21-12-15/h4,6-13H,2-3,5H2,1H3,(H,26,28)(H2,22,23,24,25)
InChIKeyCTSGBZXCTBVGKG-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.62
Rot. Bonds9

About N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide

N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide (PubChem CID 23478544) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
PubChem CID23478544
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESCCCCc1ccc(Nc2ncnc(NNC(=O)c3cccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N7O3/c1-2-3-5-14-7-9-16(10-8-14)24-18-17(27(29)30)19(23-13-22-18)25-26-20(28)15-6-4-11-21-12-15/h4,6-13H,2-3,5H2,1H3,(H,26,28)(H2,22,23,24,25)
InChIKeyCTSGBZXCTBVGKG-UHFFFAOYSA-N
XLogP3.62
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23487391
N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536651
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23478550
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480909
N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480210
N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536631
6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478375
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22535775
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495089
6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478392
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
The IUPAC name of N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide (CID 23478544) is N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
The canonical SMILES for N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide is CCCCc1ccc(Nc2ncnc(NNC(=O)c3cccnc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
The InChIKey is CTSGBZXCTBVGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-2-3-5-14-7-9-16(10-8-14)24-18-17(27(29)30)19(23-13-22-18)25-26-20(28)15-6-4-11-21-12-15/h4,6-13H,2-3,5H2,1H3,(H,26,28)(H2,22,23,24,25).
What are the key properties of N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide?
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide has a molecular weight of 407.43 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide is sourced from PubChem (CID 23478544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).